methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C29H23ClN2O7 — CID 1082385

About methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 1082385) has the molecular formula C29H23ClN2O7 and a molecular weight of 546.96 g/mol. Its IUPAC name is methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 1082385
• Molecular Formula: C29H23ClN2O7
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.12
• IUPAC Name: methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C29H23ClN2O7/c1-15-23(29(34)38-3)24(25-26(31-15)19-9-4-5-10-20(19)27(25)33)17-12-21(30)28(22(13-17)37-2)39-14-16-7-6-8-18(11-16)32(35)36/h4-13,24,31H,14H2,1-3H3/t24-/m0/s1
• InChIKey: RRBPUXWILZIVRA-DEOSSOPVSA-N
• XLogP: 5.58
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 1082385) is methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The canonical SMILES for methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1.

What is the InChIKey of methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The InChIKey is RRBPUXWILZIVRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23ClN2O7/c1-15-23(29(34)38-3)24(25-26(31-15)19-9-4-5-10-20(19)27(25)33)17-12-21(30)28(22(13-17)37-2)39-14-16-7-6-8-18(11-16)32(35)36/h4-13,24,31H,14H2,1-3H3/t24-/m0/s1.

What are the key properties of methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 546.96 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 1082385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).